A free energy perturbation study of solvation in methanol and dimethyl sulfoxide

Journal of the American Chemical Society

Volumn 112, Issue 10, 1990, Pages 3803-3811

  Rao, B G ^a   Singh, U C ^a  

^a SCRIPPS RESEARCH INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 11944275655     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00166a014     Document Type: Article

References (63)

1. Beveridge, D. L.; DiCupa, F. M. Ann. Rev. Biophysics Biophys. Chem. 1989, 18, 431.
2. van Gunsteren, W. F. Protein Eng. 1988, 2, 5.
3. Richards, W. G.; King, P. M.; Reynolds, C. A. Protein Eng. 1989, 2, 319.
4. Rao, B. G.; Singh, U. C. J. Am. Chem. Soc. 1989, III, 3125.
5. Water—A Comprehensive Treatise: The Physics and the Physical Chemistry of Water, Franks, F., Ed.; Plenum Press: New York, 1972; Vol. 1.
6. Lee, B. Biopolymers 1985, 24, 813.
7. Abraham, M. H. Prog. Phys. Org. Chem. 1974, 76, 185.
8. Parker, A. J. Chem. Rev. 1969, 69, 1.
9. Gibson, M. K.; Rashin, A. A.; Fine, R.; Honig, B. J. Mol. Biol. 1985, 183, 503.
10. Thornton, J. M. Nature 1982, 295, 13.
11. Rossensky, D. R. Chem. Rev. 1965, 65, 467.
12. Bockris, J. O.’M.; Reddy, A. K. N. Moern Electrochemistry; Plenum Press: New York, 1977; Vol. 1.
13. Conway, B. E. Ionic Hydration in Chemistry and Biophysics; Elsevier: Amsterdam, The Netherlands, 1981.
14. Rashin, A. A.; Honig, B. J. Phys. Chem. 1985, 89, 5588.
15. Parker, A. J. Quart. Rev. 1962, 16, 163.
16. Cox, B. G.; Headwig, G. R.; Parker, A. J.; Watts, D. W. Aust. J. Chem. 1974, 27, 477.
17. Chandrasekhar, J.; Jorgensen, W. L. J. Chem. Phys. 1982, 77, 5080.
18. Jorgensen, W. L.; Bigot, B.; Chandrasekhar, J. J. Am. Chem. Soc. 1982, 104, 4584.
19. Organic Solvents: Physical Properties and Methods of Purification (Techniques of Chemistry: Vol. II):Riddick, J. A., Bunger, W. B., Sakano, T. K., Eds.; John Wiley & Sons; New York, 1986.
20. Narten, A. H.; Habenschuss, A. J. Chem. Phys. 1984,80, 3387.
21. Magini, M.; Paschina, G.; Piccaluga, G. J. Chem. Phys. 1982, 77, 2051.
22. Jorgensen, W. L. J. Am. Chem. Soc. 1980, 102, 543.
23. Jorgensen, W. L. J. Am. Chem. Soc. 1981, 103, 341.
24. Hirata, F.; Levy, R. M. J. Phys. Chem. 1987, 91, 4788.
25. Szmant, H. H. In Dimethyl Sulfoxide: Jacob, S. W., Rosenbau, E. E., Wood, D. C., Eds.; Mercel Dekker: New York, 1981; Chapter 1.
26. Itoh, S.; Ohtaki, H. Z. Naturforsch. 1987, 42A, 858.
27. Kay, R. L.; Evans, D. F. J. Phys. Chem. 1966, 70,2325.
28. Kay, R. L.; Vituccio, T.; Zawoyski, C.; Evans, D. F. J. Phys. Chem. 1966, 70,2336.
29. Frank, H. S.; Evans, M. W. J. Chem. Phys. 1945, 13, 507.
30. Zwanzig, R. W. J. Chem. Phys. 1954, 22, 1420.
31. Singh, U. C.; Brown, F. K.; Bash, P. A.; Kollman, P. A. J. Am. Chem. Soc. 1987, 109, 1607
32. Singh, U. C.; Weiner, P. K.; Caldwell, J. W.; Kollman, P. A. University of California: San Francisco, 1986.
33. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D. J. Chem. Phys. 1983, 79, 926.
34. Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327.
35. Jorgensen, W. L. J. Am. Chem. Soc. 1981, 103, 335.
36. Allinger, N. L.; Kao, J. Tetrahedron 1976, 32, 529.
37. Feder, W.; Dreizler, H.; Rudolf, H. D.; Typke, V. Z. Naturforsch. 1969, 24A, 266.
38. Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129.
39. Singh, U. C.; Kollman, P. A. University of California: San Francisco, 1986.
40. Brinkly, J. S.; Frisch, M.; Krishnan, R.; DeFrees, D. J.; Schlegel, H. B.; Whiteside, R.; Fluder, E.; Seeger, R.; Pople, J. A. Carnegie-Mellon University, 1980.
41. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
42. Cox, S. R.; Williams, D. E. J. Comput. Chem. 1981, 2, 304.
43. Lybrand, T. P.; Kollman, P. A. J. Chem. Phys. 1985, 83, 2923.
44. Lybrand, T. P.; Indira, G.; McCammon, J. A. J. Am. Chem. Soc. 1985, 107, 7793.
45. Friedman, H. L.; Krishnan, C. V. In Water—A Comprehensive Treatise; Franks, F., Ed.; Plenum Press: New York, 1973; Vol. 3, p 1.
46. Aue, D. H.; Webb, H. M.; Bowers, M. T. J. Am. Chem. Soc. 1976, 21, 318.
47. Abraham, M. H.; Liszi, J. J. Chem. Soc., Faraday Trans. 1 1978, 74, 1604.
48. Marcus, Y. Pure Appl. Chem. 1983, 55, 977.
49. Abraham, M. H. J. Am. Chem. Soc. 1982, 104, 2085.
50. Martin, D.; Weise, A.; Nielas, H. J. Angew. Chem., Int. Ed. Engl. 1967, 6, 318.
51. Sen, U. J. Am. Chem. Soc. 1980, 102, 2181.
52. Amey, R. L. J. Phys. Chem. 1968, 72, 3358.
53. Thomas, R.; Schoemaker, C. B.; Eriks, K. Acta Crystallogr. 1966, 21, 12.
54. Palinkas, G.; Reide, W. O.; Heizinger, K. Z. Naturforsch. 1977, 32A, 1137.
55. Palinkas, G.; Ransai, T.; Hadzu, F. Z. Naturforsch. 1980, 35 A, 107.
56. Mezei, M.; Beveridge, D. L. J. Chem. Phys. 1981, 74, 6902.
57. Magnera, T. F.; Caldwell, G.; Sunner, J.; Ikuta, S.; Kebarle, P. J. Am. Chem. Soc. 1984, 106, 6140.
58. Marcus, Y. Ion Solvation; John Wiley & Sons: New York, 1985; p 108.
59. Chandrasekhar, J.; Spellmeyer, D. G.; Jorgensen, W. L. J. Am. Chem. Soc. 1984, 106, 903.
60. Rashin, A. A. J. Phys. Chem. 1989, 93, 4664.
61. Migliore, M.; Corongiu, G.; Clementi, E.; Lie, G. C. J. Chem. Phys. 1988, 88, 7766.
62. Mazor, M. H.; McCammon, J. A.; Lybrand, T. P. J. Am. Chem. Soc. 1989, 111, 55.
63. Grootenhuis, P. D. J.; Kollman, P. A. J. Am. Chem. Soc. 1989, III, 2152.